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MMsINC code: MMs00521991

Type: Ionized
Formula: C₂₂H₂₁N₄OS+

SMILES:

s1cccc1C(=O)Nc1cc2nc3n(CC[NH+](C3)Cc3ccccc3)c2cc1

InChI:

InChI=1/C22H20N4OS/c27-22(20-7-4-12-28-20)23-17-8-9-19-18(13-17)24-21-15-25(10-11-26(19)21)14-16-5-2-1-3-6-16/h1-9,12-13H,10-11,14-15H2,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1774 kcal/mol

Physical Properties
Molecular Weight: 389.503 g/mol	logS: -5.07087	SlogP: 3.748	Reactive groups: 0

Topological Properties
Globularity: 0.0298935	Sterimol/B1: 2.37327	Sterimol/B2: 3.34455	Sterimol/B3: 4.3706
Sterimol/B4: 7.60459	Sterimol/L: 20.5089

Surface and Volume Properties
Accessible surface: 663.743	Positive charged surface: 380.527	Negative charged surface: 283.217	Volume: 374.75
Hydrophobic surface: 578.125	Hydrophilic surface: 85.618

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00521990
CHEMBLOCK-ZINC01427749